A series of NN/NN bridged furazan energetic materials were designed. Physicochemical properties of the designed compounds were calculated based on the structures which were optimized by density functional theory (DFT) method at B3LYP/6-311G (d, p) level. The results indicate that the solid-phase heats of formation of the designed compounds were high which range from 1066.3 kJ mol−1(compound D4) to 2476.5 kJ mol−1 (compound C5). The N3 energetic was the most effective group to improve the heat of formation of the designed compounds while energetic group C(NO2)3 was the most effective unit to increases the density, heat of detonation, detonation velocity and detonation pressure. Finally, compounds C1, C2, C7 and F1 were screened as candidates of high energy density materials based on calculated detonation properties and sensitivities.