The geometrical structures, front orbit energy and enthalpies of formation(ΔH_f) of thirty kinds of 1, 2, 4, 5-tetrazine derivatives were studied by using DFT-wB97/6-31+G^** method. On this basis, the detonation parameters of the derivatives were estimated by Kamlet-Jacobs equation. The bond dissociation energy of the title compounds was analyzed. The thermodynamic properties of part of the title compounds at different temperatures from 200 K to 800 K were calculated by statistical thermodynamics. The detonation performances and stability of 1, 2, 4, 5-tetrazine derivatives were compared. Results show that their ΔH_f are between 920.46 and 2610.45 kJ·mol^-1and the detonation velocities are between 7.69 and 9.31 km·s^-1. —NO₂ and —N＝N— is not conducive to increase the stability of the derivatives. The values of standard molar heat capacity c_p、standard molar entropy S_m and standard molar enthalpy H_m gradually increase with the temperature. i2 (3-(5-Nitro-1, 2, 3, 4-tetrazol)-6-nitro-1, 2, 4, 5-tetrazine), ii2 (3-(azo-5-nitro-1, 2, 3, 4-tetrazol)-6-nitro-1, 2, 4, 5-tetrazine) and iv2 (3, 6-azo-bis(5-nitro-1, 2, 3, 4-tetrazol)-1, 2, 4, 5-tetrazine) may be considered as potential candidates for energetic materials.