In this work, a numerical study on molecular beam scattering of a nitrogen molecule from a graphite surface has been performed. The study was carried out using the molecular dynamics method. The focus of the study is mainly placed on investigating the scattering dynamics in the case of strong rotational non-equilibrium, defined here as a state in which rotational temperature of a molecule strongly deviates from the room temperature. To that end, the incident beam velocity and initial rotational energy of nitrogen molecules have been varied greatly in order to capture a broad range of possible initial states. The obtained results provide valuable insight into the nature of energy transfer occurring during collisions and help to quantify the intensity of rotational–translational coupling between inner kinetic modes in gas–surface collisions. Consequently, the collected data can potentially be used for more accurate characterization of the respective phenomena and improve the quality of boundary models used in rarefied gas flow simulations.