Non-volatiles offer some insight into the formation of aroma-active components in peach puree (PP), but more depth investigation is still needed. Formation pathways of key aroma-active and off-flavor components in PP during thermal concentration (PP + C) and sterilization (PP + C + S) are unclear. Therefore, GC-O-MS combined with UPLC-MS/MS was used to identify the volatile and nonvolatile components and their formation pathways. Among the 36 aroma-active compounds, the contents of γ-decalactone, hexyl acetate, leaf acetate, hexanal, and 1-hexanol (odor activity value ≥ 1) decreased by 46 %, 100 %, 100 %, 92 %, and 100 % between PP and PP + C + S, causing the weakening of “green” and “fruity” attributes. Off-flavor components including 1-octen-3-one, isobutyric acid, isothiazole, and isovaleric acid were identified during thermal processing. 1-Octen-3-one content increased by 75 % from PP to PP + C + S through linolenic acid metabolism, which contributed to “cooked”; the formation of isobutyric and isovaleric acids, isothiazole, resulted in the enhancement of “sour/rancid” via serine and leucine metabolism.