In order to solve the problem of gas overrun in the fully mechanized caving face and the upper corner of high gas and extra-thick coal seam, the fracture and caving process of the roof in the goaf is analyzed and studied by using the relevant theories of fracture mechanics and seepage mechanics. The mathematical model of fracture and caving of the immediate roof and main roof in the goaf is established. Combined with ANSYS Fluent 6.3.26, the seepage process of gas in coal and rock accumulation in the goaf under different ventilation modes is simulated. The distribution law of gas concentration in the goaf is obtained, and the application scope of different ventilation modes is determined. In addition, the influence of the tail roadway application and the wind speed size on the gas concentration in the goaf and the upper corner of the fully mechanized caving face is also explored. The results show that, affected by wind speed and rock porosity, along the strike of the goaf, about 30 m near the working face, the gas concentration is low and growth is slow. In the range of 30~160 m, the gas concentration increases rapidly and reaches a higher value. After 160 m, the gas concentration tends to be stable. Along with the tendency of the working face, the gas concentration in the goaf increases gradually from the inlet side to the return side, and the gas concentration increases noticeably near the return air roadway. Along the vertical direction of the goaf, the gas concentration gradually increases, and the concentration of the fracture zone basically reaches 100%. Different ventilation modes have different application scopes. The U-type ventilation mode is suitable for the scenario of less desorption gas in the coal seam, while U + I and U + L-type ventilation modes are suitable for the scenario of more desorption gas in coal seam or higher mining intensity. The application of the tail roadway can reduce the gas concentration in the upper corner to a certain extent, but it has limited influence on the overall gas concentration distribution in the goaf. In addition, when the wind speed of the working face should be controlled at 2.0~3.5 m/s, it is more conducive to the discharge of gas, the method of reducing the gas concentration in the upper corner by increasing the wind speed of the working face is more suitable for the case where the absolute gas emission of the fully mechanized caving face is low, and the effect is limited when the absolute gas emission is high. The above conclusions provide a reference for solving the problem of gas overrun in the goaf and the upper corner of a fully mechanized caving face.