Energetic materials can release chemical energy rapidly through intense combustion and detonation. They are widely used in civilian and military applications, but their development is very slow because promising candidate identification for further study is expensive. Scientists need to have predictive modeling of the performance properties of new energetic materials to decrease the costs related to their synthesis, and evaluation. Nowadays various models and computer codes have been introduced to design energetic compounds with cost-effective, and time-saving methods. This chapter reviews the best available models to assess the performance including heat of detonation, detonation velocity, detonation pressure, Gurney energy, Gurney velocity, and strength (power) as well as density and heat of formation of energetic materials.