The study presents a comprehensive numerical investigation of the Kelvin–Helmholtz Rayleigh–Taylor Instability (KHRTI) onset using highly resolved peta-scale direct numerical simulations by solving the compressible Navier–Stokes equations (NSE). The numerical framework incorporates a three-dimensional (3D) cuboidal domain with differential heating applied to two air streams, fostering the development of the KHRTI. A novel numerical methodology with selective mesh refinement near critical regions is employed with the help of a non-uniform compact scheme to capture small-scale phenomena accurately. Analysis of pressure disturbances during early KHRTI stages reveal distinct wave propagation patterns influenced by Rayleigh–Taylor (RT) and Kelvin–Helmholtz (KH) mechanisms. Enstrophy dynamics are quantified through the compressible enstrophy transport equation (CETE), highlighting dominant contributions from viscous stresses during early receptivity stages. The study provides insights into KHRTI evolution, shedding light on shear-buoyancy-driven instabilities and their implications for transition to turbulence.