There are numerous studies on nitrogen-rich heterocycles explosive design and synthesis due to their good detonation activity. A series of bistriazoles with different heterocyclic linkages were designed and calculated by density functional theory (DFT) b3lyp/6-311+G* method. The structure, detonation properties and stability of the energetic compounds have been investigated. According to the results from heats of formation (HOFs), the HOF values of bistriazole with heterocycle linkage (M1～M4) are higher than those of the corresponding diamino-heterocycle bridged ones (M5～M8). By analyzing the bond dissociation energy (BDE), -NH- is not conducive to increase the stability of the derivatives. In terms of detonation performances and stability of bistriazole derivatives, the combination of furazan or tetrazole linkages with bis-triazoles may be considered as potential candidates for energetic materials.