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The effects of pressure on the structural and electronic properties and the ionic configuration of ZIF-4 were investigated through the first-principles method based on the density functional theory. The elastic properties, including the isotropic bulk modulus <i>K</i>, shear modulus <i>G</i>, Young’s modulus <i>E,</i> and Poisson’s ratio <i>ν</i> of the orthorhombic-type structure ZIF-4 were determined using the Voigt–Reuss–Hill averaging scheme. The results show that the ZIF-4 phase is ductile according to the analysis of <i>K/G</i> and Cauchy pressure. The Debye temperatures obtained from the elastic stiffness constants increase with increasing pressure. Finally, the pressure-dependent behaviors of the density of states and ionic configuration are successfully calculated and discussed.