The performance prediction methods for high-throughput energetic molecule design and screening are required to balance accuracy and efficiency. In the present work， the suitability of three common theoretical methods on different levels， including semi-empirical PM6 method， density functional theory method B3LYP/6-31G（d，p）， and high-precision complete basis set CBS-4 method， for heat of formation （HOF） prediction under the atomization scheme for high-throughput energetic molecule design and screening were evaluated. The solid HOF of twenty energetic molecules were compared， and the results of different theoretical levels are found to differ greatly. Based on the predicted HOF， experimental density， and three models （K-J， BKW and VLW）， the detonation performance of ten common energetic molecules were predicted. The results show that B3LYP method possesses the best suitability and efficiency， and the predicted detonation performance is closed to that obtained by CBS method. For example， the average relative deviation of the detonation velocity and detonation pressure predicted by BKW are only 0.4% and 1.2%， respectively. However， both the low-precision PM6 method and the time-consuming CBS method are difficult to balance the requirements of precision and efficiency in high-throughput energetic molecule design and screening. It suggests that， for the high-throughput design of energetic molecules， a medium-precision method is adequate for rapid HOF prediction.