To investigate the detonation and safety properties of energetic derivatives of polynitromethylazoxyfurazan, the effects of nitroazoxy, trinitromethylazoxy and fluorodinitromethylazoxy etc energetic groups on the geometric configuration, electrostatic potential distribution, density, enthalpy of formation, oxygen balance, detonation velocity, detonation pressure, bond dissociation energy and impact sensitivity of furazan, azofurazan, azoxyfurazan and furazan ether compounds were compared and studied at the B3LYP/6-31G^** basis set level based on B3LYP method of density functional theory.Results show that trinitromethylazoxy and fluorodinitromethylazoxy can greatly improve the density and oxygen balance of furazan derivatives, fluorodinitromethylazoxy can also greatly improve the detonation velocity and detonation pressure of furazan derivatives and has good thermal stability and impact sensitivity.Based on theoretical calculation results of 12 kinds of furazan energetic derivatives, a high energy density compound 3, 3′-bis(fluorodinitromethylazoxy)-4, 4′-azoxyfurazan is selected and its density is 2.019 g·cm^-3, detonation velocity is 9.735 km·s^-1, detonation pressure is 44.90 GPa, characteristic drop height is 36 cm.