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Theoretical studies on the structure design and property evaluation of imidazole and pyrazole compounds as new energetic materials have been carried out in this paper.Ten nitroimidazole and nine nitropyrazole compounds have been designed and investigated by density functional theory.Their optimized geometry structures,electronic structures,heats of formation and densities were calculated at the B3LYP/6-311G(d,p) level.Results show that the imidazole and pyrazole rings have some aromaticity.Reactivity of all the compounds was analyzed by electrostatic potential distribution.VLW equation was used to evaluate detonation velocities and Chapman-Jouguet pressures of the ten compounds.Detonation performance shows that these compounds are very good candidates for energetic materials.