Nanofluids are composed of certain nanoscale object immersed in the molecular or ionic liquid. Nanofluids generally exhibit higher thermal conductivities, as compared to conventional fluids. Therefore, they are interesting to applications, in which thermal conductivity is a cornerstone. Hereby, molecular dynamics simulations were used to study an energy exchange in one of the possible nanofluids: N-butylpyridinium tetrafluoroborate based solution of nanodiamonds. The data are given in the form of energy components versus time and atomistic trajectories versus time at a number of temperatures. The simulations were conducted in the constant energy ensemble to avoid efects of temperature coupling and pressure coupling. The dataset possesses both research and educational values.